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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for CH3COCCH (3-butyn-2-one)
1A' CS
1910171554
InChI=1S/C4H4O/c1-3-4(2)5/h1H,2H3 INChIKey=XRGPFNGLRSIPSA-UHFFFAOYSA-N
HF/cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.4883 |
0.7203 |
0.0000 |
|
1.2146 |
1.1219 |
0.0000 |
C2 |
0.0000 |
0.5032 |
0.0000 |
|
0.4683 |
-0.1840 |
0.0000 |
O3 |
-0.7908 |
1.3831 |
0.0000 |
|
0.9982 |
-1.2418 |
0.0000 |
C4 |
-0.4329 |
-0.9007 |
0.0000 |
|
-0.9966 |
-0.0736 |
0.0000 |
C5 |
-0.7511 |
-2.0388 |
0.0000 |
|
-2.1723 |
0.0464 |
0.0000 |
H6 |
1.6985 |
1.7785 |
0.0000 |
|
2.2764 |
0.9305 |
0.0000 |
H7 |
1.9257 |
0.2516 |
0.8737 |
|
0.9383 |
1.7003 |
0.8737 |
H8 |
1.9257 |
0.2516 |
-0.8737 |
|
0.9383 |
1.7003 |
-0.8737 |
H9 |
-1.0488 |
-3.0501 |
0.0000 |
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-3.2224 |
0.1391 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
C1 |
|
1.5041 |
2.3736 |
2.5137 |
3.5535 |
1.0789 |
1.0837 |
1.0837 |
4.5445 |
C2 |
1.5041 |
|
1.1831 |
1.4691 |
2.6507 |
2.1240 |
2.1295 |
2.1295 |
3.7049 |
O3 |
2.3736 |
1.1831 |
| 2.3117 |
3.4222 |
2.5205 |
3.0697 |
3.0697 |
4.4407 |
C4 |
2.5137 |
1.4691 |
2.3117 |
|
1.1818 |
3.4236 |
2.7666 |
2.7666 |
2.2359 |
C5 |
3.5535 |
2.6507 |
3.4222 |
1.1818 |
| 4.5357 |
3.6297 |
3.6297 |
1.0542 |
H6 |
1.0789 |
2.1240 |
2.5205 |
3.4236 |
4.5357 |
| 1.7739 |
1.7739 |
5.5555 |
H7 |
1.0837 |
2.1295 |
3.0697 |
2.7666 |
3.6297 |
1.7739 |
| 1.7474 |
4.5290 |
H8 |
1.0837 |
2.1295 |
3.0697 |
2.7666 |
3.6297 |
1.7739 |
1.7474 |
| 4.5290 |
H9 |
4.5445 |
3.7049 |
4.4407 |
2.2359 |
1.0542 |
5.5555 |
4.5290 |
4.5290 |
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Maximum atom distance is 5.5555Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O3 |
123.649 |
|
C1 |
C2 |
C4 |
115.437 |
C2 |
C4 |
C5 |
178.481 |
|
O3 |
C2 |
C4 |
120.914 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
H6 |
109.530 |
|
C2 |
C1 |
H7 |
109.692 |
C2 |
C1 |
H8 |
109.692 |
|
C4 |
C5 |
H9 |
179.218 |
H6 |
C1 |
H7 |
110.219 |
|
H6 |
C1 |
H8 |
110.219 |
H7 |
C1 |
H8 |
107.462 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.